REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pmz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSSVYIVEEH YIPYSVAKKL LTDVIRSGGS SNLLQRTYDY LNSVEKCDAE DATA SEQUENCE SAQKVIEELS NIVSREDVRA ILASICPTTS DEVRSILVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 S N 0.146 115.837 115.700 -0.015 0.000 2.776 2 S HA 0.900 5.370 4.470 -0.000 0.000 0.306 2 S C 0.559 175.164 174.600 0.008 0.000 1.114 2 S CA 0.420 58.618 58.200 -0.005 0.000 0.973 2 S CB 1.237 64.431 63.200 -0.010 0.000 1.250 2 S HN 2.167 nan 8.310 nan 0.000 0.549 3 S N 0.135 115.841 115.700 0.011 0.000 4.150 3 S HA -0.301 4.169 4.470 -0.000 0.000 0.551 3 S C 1.003 175.628 174.600 0.041 0.000 1.874 3 S CA 1.500 59.714 58.200 0.023 0.000 4.241 3 S CB -2.027 61.188 63.200 0.026 0.000 0.292 3 S HN 1.826 nan 8.310 nan 0.000 0.469 4 V N -1.912 118.047 119.914 0.075 0.000 3.103 4 V HA 0.491 4.611 4.120 -0.000 0.000 0.250 4 V C -0.141 176.119 176.094 0.277 0.000 1.749 4 V CA 0.423 62.798 62.300 0.124 0.000 1.013 4 V CB 0.186 32.060 31.823 0.085 0.000 0.930 4 V HN 0.853 nan 8.190 nan 0.000 0.384 5 Y N -0.827 119.465 120.300 -0.014 0.000 2.818 5 Y HA 0.726 5.276 4.550 0.000 0.000 0.341 5 Y C -1.513 174.374 175.900 -0.022 0.000 1.283 5 Y CA -1.369 56.721 58.100 -0.016 0.000 1.075 5 Y CB 1.643 40.096 38.460 -0.012 0.000 1.370 5 Y HN -0.035 nan 8.280 nan 0.000 0.448 6 I N 1.233 121.841 120.570 0.064 0.000 2.656 6 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 6 I C -0.385 175.763 176.117 0.051 0.000 1.144 6 I CA -0.842 60.465 61.300 0.011 0.000 1.038 6 I CB 1.821 39.773 38.000 -0.080 0.000 1.244 6 I HN 0.360 nan 8.210 nan 0.000 0.420 7 V N 3.134 123.070 119.914 0.038 0.000 2.561 7 V HA 0.157 4.277 4.120 -0.000 0.000 0.206 7 V C 0.630 176.721 176.094 -0.006 0.000 1.143 7 V CA 0.460 62.785 62.300 0.043 0.000 1.198 7 V CB -0.220 31.625 31.823 0.036 0.000 0.784 7 V HN 0.701 nan 8.190 nan 0.000 0.494 8 E N -0.063 120.116 120.200 -0.035 0.000 2.222 8 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 8 E C -0.655 175.766 176.600 -0.298 0.000 0.963 8 E CA -0.353 55.980 56.400 -0.113 0.000 0.837 8 E CB 2.034 31.748 29.700 0.023 0.000 1.183 8 E HN 0.547 nan 8.360 nan 0.000 0.403 9 E N 1.682 121.500 120.200 -0.636 0.000 2.321 9 E HA 0.256 4.606 4.350 -0.000 0.000 0.278 9 E C -1.697 174.319 176.600 -0.973 0.000 0.902 9 E CA -0.658 55.364 56.400 -0.631 0.000 0.758 9 E CB 1.108 30.618 29.700 -0.318 0.000 1.213 9 E HN 0.496 nan 8.360 nan 0.000 0.426 10 H N 2.529 121.578 119.070 -0.035 0.000 3.038 10 H HA 0.202 4.758 4.556 -0.000 0.000 0.362 10 H C -1.230 174.098 175.328 0.001 0.000 1.167 10 H CA -0.597 55.479 56.048 0.046 0.000 1.197 10 H CB 0.551 30.348 29.762 0.059 0.000 1.840 10 H HN 0.450 nan 8.280 nan 0.000 0.540 11 Y N 1.603 121.976 120.300 0.120 0.000 2.346 11 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 11 Y C 1.203 177.151 175.900 0.080 0.000 1.178 11 Y CA -0.123 58.022 58.100 0.076 0.000 1.331 11 Y CB 0.563 39.061 38.460 0.063 0.000 1.253 11 Y HN 0.339 nan 8.280 nan 0.000 0.529 12 I N 4.171 124.852 120.570 0.184 0.000 2.603 12 I HA 0.498 4.668 4.170 -0.000 0.000 0.300 12 I C -2.472 173.743 176.117 0.162 0.000 1.017 12 I CA -2.433 58.951 61.300 0.140 0.000 1.098 12 I CB 1.823 39.872 38.000 0.081 0.000 1.279 12 I HN 0.360 nan 8.210 nan 0.000 0.437 13 P HA 0.217 nan 4.420 nan 0.000 0.288 13 P C -0.023 177.430 177.300 0.255 0.000 1.267 13 P CA -0.316 62.919 63.100 0.224 0.000 0.815 13 P CB 1.066 32.858 31.700 0.153 0.000 0.989 14 Y N 1.449 121.781 120.300 0.053 0.000 1.980 14 Y HA -0.377 4.173 4.550 -0.000 0.000 0.249 14 Y C 2.919 178.831 175.900 0.020 0.000 1.215 14 Y CA 2.892 61.014 58.100 0.037 0.000 1.075 14 Y CB -2.172 36.291 38.460 0.005 0.000 0.894 14 Y HN 0.460 nan 8.280 nan 0.000 0.503 15 S N -0.727 115.089 115.700 0.193 0.000 2.407 15 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 15 S C 1.987 176.634 174.600 0.078 0.000 1.036 15 S CA 1.862 60.122 58.200 0.099 0.000 1.013 15 S CB -1.265 61.973 63.200 0.064 0.000 0.820 15 S HN 0.238 nan 8.310 nan 0.000 0.476 16 V N 2.164 122.129 119.914 0.085 0.000 2.426 16 V HA 0.170 4.290 4.120 -0.000 0.000 0.242 16 V C 2.851 178.980 176.094 0.059 0.000 1.036 16 V CA 1.097 63.436 62.300 0.065 0.000 1.044 16 V CB -1.362 30.501 31.823 0.066 0.000 0.688 16 V HN 0.622 nan 8.190 nan 0.000 0.462 17 A N -0.201 122.657 122.820 0.062 0.000 2.292 17 A HA -0.157 4.163 4.320 -0.000 0.000 0.209 17 A C 2.044 179.660 177.584 0.053 0.000 1.209 17 A CA 1.420 53.484 52.037 0.045 0.000 0.746 17 A CB -0.460 18.553 19.000 0.021 0.000 0.764 17 A HN 0.638 nan 8.150 nan 0.000 0.492 18 K N -0.768 119.668 120.400 0.059 0.000 2.306 18 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 18 K C 1.416 178.048 176.600 0.053 0.000 1.083 18 K CA 0.373 56.700 56.287 0.067 0.000 0.959 18 K CB 0.013 32.550 32.500 0.062 0.000 0.994 18 K HN 0.137 nan 8.250 nan 0.000 0.492 19 K N 1.510 121.935 120.400 0.042 0.000 2.209 19 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 19 K C 2.002 178.618 176.600 0.026 0.000 1.048 19 K CA 1.083 57.388 56.287 0.029 0.000 0.940 19 K CB -0.296 32.220 32.500 0.027 0.000 0.729 19 K HN 0.200 nan 8.250 nan 0.000 0.451 20 L N 0.325 121.568 121.223 0.034 0.000 2.240 20 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 20 L C 2.227 179.118 176.870 0.035 0.000 1.106 20 L CA 0.645 55.504 54.840 0.031 0.000 0.793 20 L CB -0.465 41.615 42.059 0.034 0.000 0.927 20 L HN 0.021 nan 8.230 nan 0.000 0.446 21 L N -1.029 120.226 121.223 0.054 0.000 2.375 21 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 21 L C 2.479 179.346 176.870 -0.005 0.000 1.108 21 L CA 0.552 55.436 54.840 0.073 0.000 0.830 21 L CB -0.729 41.442 42.059 0.188 0.000 0.959 21 L HN 0.183 nan 8.230 nan 0.000 0.457 22 T N -0.614 113.936 114.554 -0.008 0.000 2.746 22 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 22 T C 1.345 176.013 174.700 -0.053 0.000 1.039 22 T CA 1.390 63.462 62.100 -0.046 0.000 1.142 22 T CB -0.226 68.630 68.868 -0.019 0.000 0.866 22 T HN 0.347 nan 8.240 nan 0.000 0.444 23 D N 1.114 121.498 120.400 -0.026 0.000 2.263 23 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 23 D C 1.977 178.257 176.300 -0.033 0.000 0.971 23 D CA 0.628 54.614 54.000 -0.023 0.000 0.867 23 D CB -0.167 40.629 40.800 -0.007 0.000 0.929 23 D HN 0.299 nan 8.370 nan 0.000 0.492 24 V N 0.998 120.886 119.914 -0.042 0.000 2.951 24 V HA -0.050 4.070 4.120 -0.000 0.000 0.255 24 V C 2.165 178.196 176.094 -0.105 0.000 1.088 24 V CA 0.634 62.905 62.300 -0.048 0.000 1.109 24 V CB -0.118 31.700 31.823 -0.008 0.000 0.724 24 V HN 0.176 nan 8.190 nan 0.000 0.471 25 I N -0.451 120.019 120.570 -0.166 0.000 3.793 25 I HA 0.067 4.237 4.170 -0.000 0.000 0.315 25 I C 2.324 178.374 176.117 -0.111 0.000 1.275 25 I CA 0.343 61.523 61.300 -0.199 0.000 1.214 25 I CB -0.275 37.548 38.000 -0.294 0.000 1.018 25 I HN 0.198 nan 8.210 nan 0.000 0.439 26 R N 0.834 121.287 120.500 -0.078 0.000 2.093 26 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 26 R C 2.372 178.648 176.300 -0.040 0.000 1.101 26 R CA 1.679 57.749 56.100 -0.050 0.000 0.979 26 R CB -0.110 30.169 30.300 -0.036 0.000 0.877 26 R HN 0.388 nan 8.270 nan 0.000 0.441 27 S N -1.079 114.597 115.700 -0.039 0.000 2.503 27 S HA 0.249 4.719 4.470 -0.000 0.000 0.215 27 S C 0.663 175.247 174.600 -0.027 0.000 1.003 27 S CA 0.143 58.327 58.200 -0.026 0.000 0.910 27 S CB 1.227 64.417 63.200 -0.017 0.000 0.790 27 S HN 0.364 nan 8.310 nan 0.000 0.514 28 G N -0.725 108.050 108.800 -0.043 0.000 2.361 28 G HA2 0.481 4.441 3.960 -0.000 0.000 0.299 28 G HA3 0.481 4.441 3.960 -0.000 0.000 0.299 28 G C -0.133 174.731 174.900 -0.060 0.000 1.544 28 G CA -0.364 44.714 45.100 -0.037 0.000 0.860 28 G HN 0.460 nan 8.290 nan 0.000 0.610 29 G N -0.477 108.300 108.800 -0.039 0.000 2.514 29 G HA2 0.716 4.676 3.960 -0.000 0.000 0.245 29 G HA3 0.716 4.676 3.960 -0.000 0.000 0.245 29 G C 0.935 175.865 174.900 0.050 0.000 1.488 29 G CA 1.437 46.515 45.100 -0.037 0.000 1.063 29 G HN 1.976 nan 8.290 nan 0.000 0.557 30 S N -2.673 113.116 115.700 0.148 0.000 4.297 30 S HA 0.731 5.201 4.470 -0.000 0.000 0.226 30 S C 0.178 174.851 174.600 0.122 0.000 1.134 30 S CA 0.785 59.106 58.200 0.202 0.000 1.591 30 S CB 0.833 64.298 63.200 0.443 0.000 1.393 30 S HN 1.769 nan 8.310 nan 0.000 0.727 31 S N -0.091 115.671 115.700 0.103 0.000 2.873 31 S HA 0.457 4.927 4.470 -0.000 0.000 0.303 31 S C 0.187 174.799 174.600 0.020 0.000 1.222 31 S CA -0.428 57.802 58.200 0.049 0.000 0.923 31 S CB -0.164 63.053 63.200 0.028 0.000 1.286 31 S HN 0.518 nan 8.310 nan 0.000 0.571 32 N N 0.962 119.664 118.700 0.003 0.000 2.036 32 N HA -0.057 4.683 4.740 -0.000 0.000 0.195 32 N C 0.817 176.302 175.510 -0.041 0.000 1.037 32 N CA 1.492 54.535 53.050 -0.013 0.000 0.855 32 N CB -0.798 37.682 38.487 -0.012 0.000 1.033 32 N HN 0.544 nan 8.380 nan 0.000 0.423 33 L N 1.173 122.365 121.223 -0.051 0.000 2.990 33 L HA 0.293 4.633 4.340 -0.000 0.000 0.231 33 L C 0.907 177.703 176.870 -0.123 0.000 1.341 33 L CA 0.002 54.794 54.840 -0.080 0.000 1.208 33 L CB -0.024 41.998 42.059 -0.063 0.000 1.571 33 L HN 0.130 nan 8.230 nan 0.000 0.453 34 L N -2.312 118.805 121.223 -0.178 0.000 3.160 34 L HA 0.025 4.365 4.340 -0.000 0.000 0.335 34 L C 1.812 178.229 176.870 -0.756 0.000 1.008 34 L CA 0.178 54.804 54.840 -0.356 0.000 1.459 34 L CB 0.280 42.254 42.059 -0.141 0.000 2.451 34 L HN 0.203 nan 8.230 nan 0.000 0.588 35 Q N 0.808 120.440 119.800 -0.281 0.000 2.046 35 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 35 Q C 2.031 177.977 176.000 -0.089 0.000 0.975 35 Q CA 1.690 57.481 55.803 -0.021 0.000 0.836 35 Q CB 0.055 28.859 28.738 0.110 0.000 0.896 35 Q HN 0.327 nan 8.270 nan 0.000 0.428 36 R N -0.149 120.287 120.500 -0.107 0.000 2.091 36 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 36 R C 2.267 178.553 176.300 -0.024 0.000 1.136 36 R CA 1.738 57.818 56.100 -0.034 0.000 0.959 36 R CB -0.434 29.843 30.300 -0.038 0.000 0.856 36 R HN 0.257 nan 8.270 nan 0.000 0.437 37 T N 0.120 114.565 114.554 -0.181 0.000 2.897 37 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 37 T C 1.304 176.001 174.700 -0.005 0.000 1.084 37 T CA 1.170 63.206 62.100 -0.106 0.000 1.123 37 T CB -0.248 68.469 68.868 -0.251 0.000 0.865 37 T HN 0.420 nan 8.240 nan 0.000 0.496 38 Y N 0.741 121.074 120.300 0.054 0.000 2.561 38 Y HA 0.036 4.586 4.550 -0.000 0.000 0.291 38 Y C 1.837 177.760 175.900 0.038 0.000 1.141 38 Y CA -0.173 57.948 58.100 0.036 0.000 1.303 38 Y CB 0.045 38.520 38.460 0.024 0.000 1.015 38 Y HN 0.240 nan 8.280 nan 0.000 0.547 39 D N -1.948 118.555 120.400 0.172 0.000 3.084 39 D HA -0.088 4.552 4.640 -0.000 0.000 0.294 39 D C 1.557 177.917 176.300 0.099 0.000 1.165 39 D CA 0.158 54.231 54.000 0.121 0.000 1.008 39 D CB -0.610 40.256 40.800 0.110 0.000 1.266 39 D HN 0.092 nan 8.370 nan 0.000 0.449 40 Y N 2.014 122.330 120.300 0.027 0.000 2.096 40 Y HA -0.269 4.281 4.550 -0.000 0.000 0.278 40 Y C 1.653 177.589 175.900 0.059 0.000 1.192 40 Y CA 1.697 59.815 58.100 0.030 0.000 1.143 40 Y CB -0.478 37.981 38.460 -0.001 0.000 0.963 40 Y HN -0.045 nan 8.280 nan 0.000 0.505 41 L N -0.030 121.110 121.223 -0.138 0.000 1.988 41 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 41 L C 0.999 177.811 176.870 -0.096 0.000 1.071 41 L CA 1.430 56.166 54.840 -0.174 0.000 0.744 41 L CB -0.798 41.268 42.059 0.012 0.000 0.893 41 L HN 0.130 nan 8.230 nan 0.000 0.433 42 N N 0.456 119.151 118.700 -0.008 0.000 2.944 42 N HA -0.065 4.675 4.740 -0.000 0.000 0.288 42 N C 0.501 176.000 175.510 -0.017 0.000 1.334 42 N CA 0.703 53.758 53.050 0.009 0.000 1.063 42 N CB -0.185 38.331 38.487 0.048 0.000 1.386 42 N HN 0.344 nan 8.380 nan 0.000 0.552 43 S N -3.802 111.859 115.700 -0.066 0.000 2.631 43 S HA 0.071 4.541 4.470 -0.000 0.000 0.248 43 S C 0.154 174.697 174.600 -0.096 0.000 0.949 43 S CA -0.453 57.707 58.200 -0.067 0.000 1.470 43 S CB -0.027 63.139 63.200 -0.056 0.000 1.248 43 S HN -0.017 nan 8.310 nan 0.000 0.662 44 V N 1.546 121.389 119.914 -0.118 0.000 3.070 44 V HA 0.359 4.479 4.120 -0.000 0.000 0.355 44 V C -0.219 175.839 176.094 -0.060 0.000 1.400 44 V CA -0.331 61.905 62.300 -0.107 0.000 1.170 44 V CB 0.287 32.012 31.823 -0.163 0.000 1.169 44 V HN 0.388 nan 8.190 nan 0.000 0.554 45 E N 1.702 121.882 120.200 -0.032 0.000 1.795 45 E HA 0.117 4.467 4.350 -0.000 0.000 0.261 45 E C 0.732 177.320 176.600 -0.020 0.000 1.238 45 E CA -0.164 56.232 56.400 -0.007 0.000 1.001 45 E CB 0.457 30.159 29.700 0.004 0.000 1.065 45 E HN 0.503 nan 8.360 nan 0.000 0.418 46 K N 0.617 120.996 120.400 -0.035 0.000 2.116 46 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 46 K C 0.825 177.412 176.600 -0.022 0.000 1.052 46 K CA 0.665 56.929 56.287 -0.039 0.000 0.952 46 K CB 0.190 32.652 32.500 -0.064 0.000 0.729 46 K HN 0.371 nan 8.250 nan 0.000 0.446 47 C N 0.205 119.498 119.300 -0.011 0.000 3.292 47 C HA 0.397 4.857 4.460 -0.000 0.000 0.369 47 C C -0.568 174.428 174.990 0.011 0.000 2.360 47 C CA -0.998 58.019 59.018 -0.001 0.000 1.526 47 C CB 1.221 28.961 27.740 0.001 0.000 2.784 47 C HN 0.544 nan 8.230 nan 0.000 0.490 48 D N -1.211 119.198 120.400 0.015 0.000 2.636 48 D HA 0.606 5.246 4.640 -0.000 0.000 0.275 48 D C 0.484 176.800 176.300 0.025 0.000 1.130 48 D CA -0.118 53.895 54.000 0.020 0.000 1.031 48 D CB 0.904 41.712 40.800 0.014 0.000 1.451 48 D HN 0.554 nan 8.370 nan 0.000 0.505 49 A N -0.206 122.630 122.820 0.027 0.000 1.865 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 49 A C 1.622 179.220 177.584 0.022 0.000 1.191 49 A CA 1.764 53.818 52.037 0.028 0.000 0.623 49 A CB -1.022 17.994 19.000 0.026 0.000 0.826 49 A HN 0.715 nan 8.150 nan 0.000 0.444 50 E N -0.407 119.803 120.200 0.016 0.000 2.322 50 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 50 E C 0.874 177.480 176.600 0.011 0.000 1.198 50 E CA 0.461 56.869 56.400 0.012 0.000 1.132 50 E CB -0.072 29.634 29.700 0.009 0.000 1.213 50 E HN 0.732 nan 8.360 nan 0.000 0.450 51 S N -2.538 113.170 115.700 0.013 0.000 3.718 51 S HA 0.163 4.633 4.470 -0.000 0.000 0.238 51 S C 1.891 176.498 174.600 0.013 0.000 1.136 51 S CA 0.206 58.412 58.200 0.010 0.000 0.950 51 S CB -0.308 62.897 63.200 0.007 0.000 1.096 51 S HN 0.150 nan 8.310 nan 0.000 0.467 52 A N 1.749 124.580 122.820 0.019 0.000 1.898 52 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 52 A C 2.100 179.702 177.584 0.031 0.000 1.181 52 A CA 1.474 53.526 52.037 0.025 0.000 0.620 52 A CB -0.887 18.135 19.000 0.037 0.000 0.819 52 A HN 0.633 nan 8.150 nan 0.000 0.442 53 Q N -1.094 118.725 119.800 0.032 0.000 2.541 53 Q HA -0.042 4.298 4.340 -0.000 0.000 0.215 53 Q C 1.710 177.722 176.000 0.020 0.000 0.977 53 Q CA 0.950 56.772 55.803 0.031 0.000 0.934 53 Q CB 0.017 28.773 28.738 0.030 0.000 0.988 53 Q HN 0.689 nan 8.270 nan 0.000 0.521 54 K N -0.433 119.977 120.400 0.016 0.000 2.370 54 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 54 K C 1.473 178.078 176.600 0.009 0.000 1.070 54 K CA 0.159 56.452 56.287 0.010 0.000 0.998 54 K CB 0.697 33.201 32.500 0.007 0.000 0.911 54 K HN -0.018 nan 8.250 nan 0.000 0.533 55 V N 1.721 121.642 119.914 0.011 0.000 2.759 55 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 55 V C 1.939 178.039 176.094 0.010 0.000 1.080 55 V CA 1.344 63.648 62.300 0.008 0.000 1.101 55 V CB -0.320 31.508 31.823 0.008 0.000 0.698 55 V HN 0.292 nan 8.190 nan 0.000 0.477 56 I N -0.721 119.858 120.570 0.015 0.000 2.585 56 I HA -0.051 4.119 4.170 -0.000 0.000 0.254 56 I C 2.342 178.464 176.117 0.008 0.000 1.129 56 I CA 0.702 62.011 61.300 0.016 0.000 1.455 56 I CB -0.262 37.754 38.000 0.028 0.000 1.111 56 I HN 0.289 nan 8.210 nan 0.000 0.433 57 E N 1.639 121.843 120.200 0.006 0.000 1.997 57 E HA -0.236 4.114 4.350 -0.000 0.000 0.201 57 E C 1.759 178.359 176.600 -0.000 0.000 1.011 57 E CA 1.314 57.714 56.400 0.001 0.000 0.847 57 E CB -0.273 29.427 29.700 -0.000 0.000 0.787 57 E HN 0.417 nan 8.360 nan 0.000 0.472 58 E N 0.581 120.781 120.200 0.000 0.000 2.448 58 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 58 E C 1.942 178.541 176.600 -0.001 0.000 1.046 58 E CA 0.217 56.617 56.400 -0.001 0.000 0.871 58 E CB -0.108 29.592 29.700 -0.001 0.000 0.790 58 E HN 0.266 nan 8.360 nan 0.000 0.545 59 L N 0.444 121.666 121.223 -0.000 0.000 2.202 59 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 59 L C 2.097 178.966 176.870 -0.002 0.000 1.083 59 L CA 0.835 55.674 54.840 -0.001 0.000 0.790 59 L CB -0.020 42.039 42.059 0.000 0.000 0.942 59 L HN 0.067 nan 8.230 nan 0.000 0.452 60 S N -0.843 114.856 115.700 -0.002 0.000 2.584 60 S HA -0.113 4.357 4.470 -0.000 0.000 0.240 60 S C 1.155 175.753 174.600 -0.003 0.000 0.975 60 S CA 0.977 59.176 58.200 -0.002 0.000 0.949 60 S CB -0.925 62.273 63.200 -0.003 0.000 0.761 60 S HN 0.490 nan 8.310 nan 0.000 0.536 61 N N 1.329 120.027 118.700 -0.003 0.000 2.512 61 N HA 0.193 4.933 4.740 -0.000 0.000 0.183 61 N C 1.127 176.635 175.510 -0.003 0.000 1.073 61 N CA 0.867 53.916 53.050 -0.003 0.000 0.911 61 N CB -0.323 38.162 38.487 -0.003 0.000 0.964 61 N HN 0.592 nan 8.380 nan 0.000 0.447 62 I N -1.276 119.292 120.570 -0.003 0.000 3.526 62 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 62 I C 0.150 176.265 176.117 -0.003 0.000 1.229 62 I CA 0.022 61.320 61.300 -0.003 0.000 1.408 62 I CB 0.393 38.391 38.000 -0.004 0.000 1.127 62 I HN -0.275 nan 8.210 nan 0.000 0.439 63 V N 2.138 122.050 119.914 -0.003 0.000 5.767 63 V HA -0.289 3.831 4.120 -0.000 0.000 0.311 63 V C 1.497 177.589 176.094 -0.003 0.000 0.532 63 V CA 0.741 63.040 62.300 -0.002 0.000 0.659 63 V CB -2.517 29.305 31.823 -0.001 0.000 0.353 63 V HN 0.667 nan 8.190 nan 0.000 1.082 64 S N -0.301 115.397 115.700 -0.005 0.000 2.320 64 S HA 0.411 4.881 4.470 -0.000 0.000 0.180 64 S C 0.660 175.254 174.600 -0.009 0.000 1.145 64 S CA 0.312 58.507 58.200 -0.008 0.000 1.444 64 S CB 0.460 63.654 63.200 -0.010 0.000 0.843 64 S HN 0.612 nan 8.310 nan 0.000 0.406 65 R N 0.009 120.500 120.500 -0.014 0.000 2.629 65 R HA 0.373 4.713 4.340 -0.000 0.000 0.266 65 R C 0.481 176.766 176.300 -0.024 0.000 1.051 65 R CA -0.414 55.675 56.100 -0.019 0.000 0.895 65 R CB 1.163 31.445 30.300 -0.030 0.000 1.246 65 R HN 0.673 nan 8.270 nan 0.000 0.459 66 E N 1.197 121.386 120.200 -0.018 0.000 2.110 66 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 66 E C 0.106 176.663 176.600 -0.071 0.000 0.988 66 E CA 1.537 57.934 56.400 -0.006 0.000 0.804 66 E CB 0.341 30.076 29.700 0.059 0.000 0.745 66 E HN 0.431 nan 8.360 nan 0.000 0.458 67 D N 0.528 120.810 120.400 -0.198 0.000 2.106 67 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 67 D C 2.128 178.330 176.300 -0.164 0.000 0.988 67 D CA 1.583 55.364 54.000 -0.366 0.000 0.845 67 D CB -0.582 39.966 40.800 -0.420 0.000 0.990 67 D HN 0.132 nan 8.370 nan 0.000 0.448 68 V N 1.453 121.302 119.914 -0.109 0.000 2.439 68 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 68 V C 2.493 178.574 176.094 -0.022 0.000 1.074 68 V CA 1.623 63.893 62.300 -0.051 0.000 1.076 68 V CB -0.607 31.191 31.823 -0.041 0.000 0.664 68 V HN 0.173 nan 8.190 nan 0.000 0.461 69 R N -0.081 120.408 120.500 -0.018 0.000 2.152 69 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 69 R C 2.368 178.684 176.300 0.026 0.000 1.117 69 R CA 1.357 57.459 56.100 0.003 0.000 0.981 69 R CB -0.450 29.855 30.300 0.008 0.000 0.870 69 R HN 0.580 nan 8.270 nan 0.000 0.451 70 A N 1.145 123.990 122.820 0.041 0.000 1.898 70 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 70 A C 1.977 179.626 177.584 0.108 0.000 1.183 70 A CA 0.840 52.935 52.037 0.097 0.000 0.622 70 A CB -0.260 18.826 19.000 0.145 0.000 0.824 70 A HN 0.174 nan 8.150 nan 0.000 0.444 71 I N -0.240 120.376 120.570 0.078 0.000 3.241 71 I HA -0.140 4.030 4.170 -0.000 0.000 0.280 71 I C 1.599 177.716 176.117 -0.000 0.000 1.320 71 I CA 0.549 61.891 61.300 0.070 0.000 1.413 71 I CB -0.208 37.822 38.000 0.050 0.000 1.060 71 I HN 0.276 nan 8.210 nan 0.000 0.500 72 L N 0.158 121.382 121.223 0.001 0.000 2.445 72 L HA 0.259 4.599 4.340 -0.000 0.000 0.207 72 L C 2.184 179.039 176.870 -0.025 0.000 1.053 72 L CA 0.248 55.075 54.840 -0.021 0.000 0.841 72 L CB -0.287 41.766 42.059 -0.012 0.000 1.074 72 L HN 0.071 nan 8.230 nan 0.000 0.479 73 A N -0.122 122.701 122.820 0.004 0.000 2.281 73 A HA 0.156 4.476 4.320 -0.000 0.000 0.231 73 A C 1.499 179.087 177.584 0.008 0.000 1.317 73 A CA 0.963 53.006 52.037 0.011 0.000 0.959 73 A CB -0.561 18.461 19.000 0.037 0.000 0.900 73 A HN 0.501 nan 8.150 nan 0.000 0.497 74 S N -1.450 114.213 115.700 -0.061 0.000 3.984 74 S HA 0.143 4.613 4.470 -0.000 0.000 0.221 74 S C 1.324 175.712 174.600 -0.354 0.000 1.149 74 S CA 0.467 58.546 58.200 -0.201 0.000 0.950 74 S CB -0.271 62.779 63.200 -0.251 0.000 1.216 74 S HN 0.138 nan 8.310 nan 0.000 0.547 75 I N 2.885 123.255 120.570 -0.335 0.000 2.439 75 I HA 0.119 4.289 4.170 -0.000 0.000 0.251 75 I C 0.548 176.576 176.117 -0.148 0.000 1.139 75 I CA 0.074 61.216 61.300 -0.263 0.000 1.438 75 I CB -1.855 36.035 38.000 -0.184 0.000 1.085 75 I HN 0.510 nan 8.210 nan 0.000 0.427 76 C N 2.970 122.205 119.300 -0.108 0.000 1.819 76 C HA -0.096 4.364 4.460 -0.000 0.000 0.206 76 C C -1.080 173.876 174.990 -0.056 0.000 0.968 76 C CA -1.417 57.561 59.018 -0.067 0.000 3.166 76 C CB -2.344 25.359 27.740 -0.062 0.000 1.819 76 C HN 0.402 nan 8.230 nan 0.000 0.243 77 P HA 0.347 nan 4.420 nan 0.000 0.293 77 P C 0.607 177.892 177.300 -0.026 0.000 1.298 77 P CA 0.452 63.532 63.100 -0.033 0.000 0.757 77 P CB 0.661 32.345 31.700 -0.027 0.000 1.262 78 T N -2.872 111.669 114.554 -0.021 0.000 2.992 78 T HA 0.171 4.521 4.350 -0.000 0.000 0.255 78 T C 0.171 174.863 174.700 -0.013 0.000 0.938 78 T CA 0.384 62.474 62.100 -0.017 0.000 0.895 78 T CB 0.171 69.030 68.868 -0.016 0.000 1.221 78 T HN 0.462 nan 8.240 nan 0.000 0.512 79 T N 0.755 115.301 114.554 -0.013 0.000 2.787 79 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 79 T C 0.912 175.606 174.700 -0.010 0.000 1.221 79 T CA -0.273 61.820 62.100 -0.011 0.000 1.006 79 T CB 1.606 70.468 68.868 -0.009 0.000 1.328 79 T HN -0.006 nan 8.240 nan 0.000 0.509 80 S N -0.179 115.516 115.700 -0.009 0.000 2.595 80 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 80 S C 0.459 175.055 174.600 -0.008 0.000 0.974 80 S CA 0.935 59.130 58.200 -0.008 0.000 0.942 80 S CB -0.341 62.855 63.200 -0.007 0.000 0.766 80 S HN 0.598 nan 8.310 nan 0.000 0.536 81 D N 1.513 121.908 120.400 -0.008 0.000 2.615 81 D HA 0.055 4.695 4.640 -0.000 0.000 0.259 81 D C 1.742 178.037 176.300 -0.009 0.000 0.999 81 D CA 0.488 54.484 54.000 -0.008 0.000 0.938 81 D CB -0.375 40.421 40.800 -0.007 0.000 1.121 81 D HN 0.501 nan 8.370 nan 0.000 0.487 82 E N 0.815 121.008 120.200 -0.011 0.000 2.265 82 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 82 E C 1.905 178.496 176.600 -0.016 0.000 0.996 82 E CA 0.444 56.836 56.400 -0.014 0.000 0.832 82 E CB 0.393 30.082 29.700 -0.018 0.000 0.756 82 E HN 0.066 nan 8.360 nan 0.000 0.491 83 V N 0.425 120.330 119.914 -0.014 0.000 3.174 83 V HA -0.065 4.055 4.120 -0.000 0.000 0.254 83 V C 2.180 178.267 176.094 -0.012 0.000 1.120 83 V CA 0.780 63.071 62.300 -0.014 0.000 1.114 83 V CB -0.233 31.582 31.823 -0.013 0.000 0.756 83 V HN 0.139 nan 8.190 nan 0.000 0.467 84 R N 1.410 121.904 120.500 -0.010 0.000 2.062 84 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 84 R C 2.653 178.949 176.300 -0.007 0.000 1.136 84 R CA 1.834 57.929 56.100 -0.008 0.000 0.948 84 R CB -0.355 29.941 30.300 -0.007 0.000 0.845 84 R HN 0.630 nan 8.270 nan 0.000 0.430 85 S N 0.535 116.231 115.700 -0.007 0.000 2.402 85 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 85 S C 1.919 176.516 174.600 -0.005 0.000 1.030 85 S CA 1.414 59.611 58.200 -0.005 0.000 1.003 85 S CB -0.536 62.661 63.200 -0.004 0.000 0.813 85 S HN 0.420 nan 8.310 nan 0.000 0.477 86 I N 0.867 121.432 120.570 -0.008 0.000 3.059 86 I HA 0.175 4.345 4.170 -0.000 0.000 0.270 86 I C 1.111 177.223 176.117 -0.010 0.000 1.238 86 I CA 0.222 61.517 61.300 -0.008 0.000 1.478 86 I CB -0.207 37.786 38.000 -0.012 0.000 1.097 86 I HN 0.282 nan 8.210 nan 0.000 0.455 87 L N 3.454 124.671 121.223 -0.010 0.000 2.536 87 L HA 0.129 4.469 4.340 -0.000 0.000 0.282 87 L C 0.268 177.132 176.870 -0.011 0.000 1.174 87 L CA -0.187 54.647 54.840 -0.011 0.000 0.989 87 L CB 0.042 42.095 42.059 -0.010 0.000 1.311 87 L HN -0.121 nan 8.230 nan 0.000 0.455 88 V N 4.586 124.492 119.914 -0.014 0.000 3.611 88 V HA 0.039 4.159 4.120 -0.000 0.000 0.296 88 V C 1.185 177.271 176.094 -0.013 0.000 1.091 88 V CA -0.427 61.865 62.300 -0.013 0.000 1.103 88 V CB 0.559 32.371 31.823 -0.019 0.000 1.157 88 V HN 0.731 nan 8.190 nan 0.000 0.471 89 M N 0.000 119.593 119.600 -0.012 0.000 2.572 89 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 89 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 89 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 89 M HN 0.000 nan 8.290 nan 0.000 0.411